6109566 -OEChem-03282407303D 64 67 0 0 0 0 0 0 0999 V2000 -1.6111 1.8530 -0.3545 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -7.1187 -0.3647 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 -1.4722 2.6059 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 1.4056 -1.6529 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 2.2492 1.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0429 0.4266 -1.8669 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 -0.8417 -1.8881 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 1.3159 1.9082 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 0.5598 1.6667 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 -2.0095 -0.4416 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 0.8148 3.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 1.9896 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 1.1475 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 2.3727 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 -0.5857 3.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 3.0335 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 3.4832 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 2.6561 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 4.7579 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8412 0.5258 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5236 3.1039 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 5.2056 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 4.3786 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 0.3131 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7794 1.5582 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 -0.5400 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1236 -2.8012 2.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8557 1.5246 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0557 -0.5736 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9937 0.4588 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6798 -0.9056 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -3.3136 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -4.3121 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 -3.6006 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 -5.5975 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 -4.8861 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -5.8846 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1222 -0.6916 -2.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 0.8124 3.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 1.4924 3.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -0.5940 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 -0.9184 4.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 3.2882 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 5.4150 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3718 2.4752 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 6.1982 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7737 4.7280 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5635 0.0999 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 0.5307 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6821 2.3920 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 -1.3499 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 -3.4278 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 -3.1904 3.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -2.8374 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5834 2.3315 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1022 -1.4307 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 -1.8822 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 -4.1016 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 -2.8808 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 -6.3749 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -5.1111 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0159 -0.5535 -3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2554 -1.6295 -2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2655 -0.7280 -3.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 37 1 0 0 0 0 3 15 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 12 2 0 0 0 0 6 30 1 0 0 0 0 6 38 1 0 0 0 0 7 31 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 57 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 14 16 2 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 31 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 37 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > 6109566 > 1.2 > 1 25 47 7 45 46 21 44 14 42 4 43 6 49 48 3 32 11 41 19 33 16 10 31 9 2 34 50 40 27 52 24 30 12 22 39 38 18 36 20 28 51 35 15 26 17 37 5 29 13 23 8 > 52 1 -0.24 10 -0.55 11 0.3 12 0.62 13 0.65 14 0.12 15 0.28 16 -0.18 17 0.03 18 0.08 19 -0.15 2 -0.19 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 0.34 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.56 30 0.08 31 0.57 32 0.12 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.19 38 0.28 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 50 0.15 51 0.15 55 0.15 56 0.15 57 0.37 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 7 -0.57 8 -0.42 9 -0.63 > 11.4 > 10 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 1 8 12 13 14 rings 6 17 18 19 21 22 23 rings 6 20 25 26 28 29 30 rings 6 32 33 34 35 36 37 rings > 38 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 005D397E00000001 > 120.1504 > 50.76 > 11062273 29 17968659298492843749 11135609 149 18191010236538391437 11720765 8 18194114118992612541 12156800 1 17408786066817043480 12202916 173 18114456765698538146 12597179 24 18116157851193088672 1361 2 18411422800065764772 14659021 117 16894541772645130366 14675020 138 18271801384585011232 15400415 2 18266744769321999997 15484559 13 17896020178989446697 15664445 248 18262792948125844857 15968369 26 18336809979723265307 16993438 75 17687187903674084298 17138139 8 17273413000629730869 19315092 285 17773587231121526770 19319366 153 18271239529684142215 20721686 124 18335413616877097124 20775438 99 18335696152732251107 20775530 9 17907317467385335430 21133410 171 16813453971013132547 21133410 52 18270390604293935726 23569914 152 17543037128475407981 3103668 31 17329999504134269542 3388396 114 17902248719261849030 3882209 13 17902215724958746510 6677587 24 17900222512383373565 > 734.31 11.63 9.42 2.57 24.63 15.31 2.02 -8.27 -8.73 -16.4 -2.02 1.82 0.49 -1.03 > 1571.135 > 411.2 > 2 5 10 $$$$